element(s):
['Cr', 'Fe']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2585', '1.7126923']
model name:
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.25]
[0. 0. 0.5 ]]
spacegroup = 139
cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]]
=========================================
Step Time Energy fmax
BFGS: 0 15:23:27 -29.185378 1.205036
BFGS: 1 15:23:27 -29.240780 1.179231
BFGS: 2 15:23:27 -29.400243 1.167521
BFGS: 3 15:23:27 -29.565289 1.240257
BFGS: 4 15:23:27 -29.744762 1.387697
BFGS: 5 15:23:27 -29.945693 1.599208
BFGS: 6 15:23:27 -30.172960 1.857455
BFGS: 7 15:23:27 -30.428543 2.135912
BFGS: 8 15:23:27 -30.710805 2.395410
BFGS: 9 15:23:27 -31.013026 2.575716
BFGS: 10 15:23:27 -31.321144 2.590160
BFGS: 11 15:23:27 -31.611157 2.337155
BFGS: 12 15:23:27 -31.853747 1.851615
BFGS: 13 15:23:27 -32.029107 1.235354
BFGS: 14 15:23:27 -32.127397 0.557899
BFGS: 15 15:23:27 -32.149612 0.159007
BFGS: 16 15:23:27 -32.149950 0.164188
BFGS: 17 15:23:27 -32.160331 0.353412
BFGS: 18 15:23:27 -32.171817 0.554317
BFGS: 19 15:23:27 -32.188375 0.745099
BFGS: 20 15:23:27 -32.213397 0.911453
BFGS: 21 15:23:27 -32.247404 1.047116
BFGS: 22 15:23:27 -32.289044 1.147384
BFGS: 23 15:23:27 -32.336193 1.208122
BFGS: 24 15:23:27 -32.386442 1.226662
BFGS: 25 15:23:27 -32.437319 1.202590
BFGS: 26 15:23:27 -32.486527 1.137207
BFGS: 27 15:23:27 -32.532193 1.031116
BFGS: 28 15:23:27 -32.572529 0.887710
BFGS: 29 15:23:27 -32.605957 0.712662
BFGS: 30 15:23:27 -32.631213 0.513067
BFGS: 31 15:23:27 -32.647391 0.296021
BFGS: 32 15:23:27 -32.653917 0.088051
BFGS: 33 15:23:27 -32.654138 0.067879
BFGS: 34 15:23:27 -32.654283 0.046188
BFGS: 35 15:23:28 -32.654449 0.009744
BFGS: 36 15:23:28 -32.654481 0.005686
BFGS: 37 15:23:28 -32.654484 0.000861
BFGS: 38 15:23:28 -32.654485 0.000077
BFGS: 39 15:23:28 -32.654485 0.000002
BFGS: 40 15:23:28 -32.654485 0.000000
BFGS: 41 15:23:28 -32.654485 0.000000
Minimization converged after 41 steps.
Maximum force component: 4.029772921170784e-31 eV/Angstrom
Maximum stress component: 3.859364323401498e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.19383760e-33 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 2.29568838e-32 7.50000000e-01]
[1.82051864e-49 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 8.15887246e-34]]
cellpar = Cell([[3.7584221963724427, -1.2721306891444801e-36, 4.3188363075755014e-32], [8.448772414590356e-37, 3.758422196372444, -6.573019283443542e-17], [-2.9893774168821586e-33, -1.1978999337381314e-16, 7.553710209098837]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.31630651e-32 4.34307471e-33 2.32766667e-31]
[ 1.15815326e-32 -2.21478850e-48 1.39660000e-31]
[ 2.31630651e-32 -4.34307471e-33 4.02977292e-31]
[ 5.79076628e-33 1.15815326e-32 -4.65533334e-32]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-2.66343970e-11 -2.66343970e-11 -3.85936432e-11 -2.89752201e-27
-5.42705957e-35 -6.14344802e-51]
energy per atom = -4.081810569639194
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0